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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C4H7NO (Oxazole, 4,5-dihydro-2-methyl-)
1A' C1
1910171554
InChI=1S/C4H7NO/c1-4-5-2-3-6-4/h2-3H2,1H3 INChIKey=GUXJXWKCUUWCLX-UHFFFAOYSA-N
LSDA/6-31G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.1556 |
0.0069 |
0.0000 |
|
0.3559 |
-2.1260 |
0.0000 |
| C2 |
1.4173 |
-0.7707 |
0.0000 |
|
-0.9901 |
1.2738 |
0.0000 |
| C3 |
1.4333 |
0.7741 |
-0.0000 |
|
0.5318 |
1.5397 |
-0.0000 |
| N4 |
0.0154 |
1.1833 |
0.0000 |
|
1.1652 |
0.2068 |
0.0000 |
| O5 |
-0.0160 |
-1.1087 |
-0.0000 |
|
-1.0915 |
-0.1953 |
-0.0000 |
| C6 |
-0.6925 |
0.1097 |
0.0000 |
|
0.2204 |
-0.6656 |
0.0000 |
| H7 |
1.8691 |
-1.2197 |
-0.8991 |
|
-1.5063 |
1.6469 |
-0.8991 |
| H8 |
1.8690 |
-1.2196 |
0.8992 |
|
-1.5062 |
1.6469 |
0.8992 |
| H9 |
1.9361 |
1.1927 |
-0.8892 |
|
0.8635 |
2.1037 |
-0.8892 |
| H10 |
1.9362 |
1.1928 |
0.8891 |
|
0.8635 |
2.1038 |
0.8891 |
| H11 |
-2.5065 |
-0.5474 |
-0.8876 |
|
-0.1343 |
-2.5621 |
-0.8876 |
| H12 |
-2.5065 |
-0.5474 |
0.8876 |
|
-0.1343 |
-2.5621 |
0.8876 |
| H13 |
-2.5922 |
1.0148 |
-0.0000 |
|
1.4212 |
-2.3937 |
-0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
O5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
| 3.6565 |
3.6699 |
2.4692 |
2.4129 |
1.4667 |
4.3024 |
4.3024 |
4.3519 |
4.3519 |
1.1037 |
1.1037 |
1.0984 |
| C2 |
3.6565 |
|
1.5449 |
2.4049 |
1.4726 |
2.2861 |
1.1019 |
1.1019 |
2.2170 |
2.2170 |
4.0291 |
4.0291 |
4.3891 |
| C3 |
3.6699 |
1.5449 |
|
1.4758 |
2.3760 |
2.2272 |
2.2301 |
2.2301 |
1.1040 |
1.1040 |
4.2492 |
4.2492 |
4.0327 |
| N4 |
2.4692 |
2.4049 |
1.4758 |
| 2.2922 |
1.2860 |
3.1653 |
3.1652 |
2.1166 |
2.1166 |
3.1848 |
3.1848 |
2.6131 |
| O5 |
2.4129 |
1.4726 |
2.3760 |
2.2922 |
|
1.3936 |
2.0915 |
2.0915 |
3.1461 |
3.1462 |
2.7028 |
2.7029 |
3.3385 |
| C6 |
1.4667 |
2.2861 |
2.2272 |
1.2860 |
1.3936 |
| 3.0228 |
3.0228 |
2.9788 |
2.9788 |
2.1237 |
2.1237 |
2.1043 |
| H7 |
4.3024 |
1.1019 |
2.2301 |
3.1653 |
2.0915 |
3.0228 |
| 1.7983 |
2.4134 |
3.0037 |
4.4270 |
4.7739 |
5.0700 |
| H8 |
4.3024 |
1.1019 |
2.2301 |
3.1652 |
2.0915 |
3.0228 |
1.7983 |
| 3.0037 |
2.4134 |
4.7739 |
4.4269 |
5.0699 |
| H9 |
4.3519 |
2.2170 |
1.1040 |
2.1166 |
3.1461 |
2.9788 |
2.4134 |
3.0037 |
| 1.7783 |
4.7713 |
5.0913 |
4.6182 |
| H10 |
4.3519 |
2.2170 |
1.1040 |
2.1166 |
3.1462 |
2.9788 |
3.0037 |
2.4134 |
1.7783 |
| 5.0914 |
4.7713 |
4.6183 |
| H11 |
1.1037 |
4.0291 |
4.2492 |
3.1848 |
2.7028 |
2.1237 |
4.4270 |
4.7739 |
4.7713 |
5.0914 |
| 1.7751 |
1.7987 |
| H12 |
1.1037 |
4.0291 |
4.2492 |
3.1848 |
2.7029 |
2.1237 |
4.7739 |
4.4269 |
5.0913 |
4.7713 |
1.7751 |
| 1.7987 |
| H13 |
1.0984 |
4.3891 |
4.0327 |
2.6131 |
3.3385 |
2.1043 |
5.0700 |
5.0699 |
4.6182 |
4.6183 |
1.7987 |
1.7987 |
|
Maximum atom distance is 5.0914Å
between atoms H10 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C6 |
N4 |
127.418 |
|
C1 |
C6 |
O5 |
115.021 |
|
C2 |
C3 |
N4 |
105.504 |
|
C2 |
O5 |
C6 |
105.772 |
|
C3 |
C2 |
O5 |
103.862 |
|
C3 |
N4 |
C6 |
107.300 |
|
N4 |
C6 |
O5 |
117.561 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H9 |
112.580 |
|
C2 |
C3 |
H10 |
112.580 |
|
C3 |
C2 |
H7 |
113.775 |
|
C3 |
C2 |
H8 |
113.775 |
|
N4 |
C3 |
H9 |
109.418 |
|
N4 |
C3 |
H10 |
109.419 |
|
O5 |
C2 |
H7 |
107.792 |
|
O5 |
C2 |
H8 |
107.792 |
|
C6 |
C1 |
H11 |
110.632 |
|
C6 |
C1 |
H12 |
110.633 |
|
C6 |
C1 |
H13 |
109.407 |
|
H7 |
C2 |
H8 |
109.377 |
|
H9 |
C3 |
H10 |
107.299 |
|
H11 |
C1 |
H12 |
107.057 |
|
H11 |
C1 |
H13 |
109.538 |
|
H12 |
C1 |
H13 |
109.538 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.